MMsINC Database Search


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MMsINC code: MMs02626426

Type: Neutral
Formula: C₁₄H₁₅ClN₄O

SMILES:

Clc1ccc(cc1)C(O)(C(C#N)(C)C)Cn1ncnc1

InChI:

InChI=1/C14H15ClN4O/c1-13(2,7-16)14(20,8-19-10-17-9-18-19)11-3-5-12(15)6-4-11/h3-6,9-10,20H,8H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.475 kcal/mol

Physical Properties
Molecular Weight: 290.754 g/mol	logS: -2.83987	SlogP: 2.94698	Reactive groups: 0

Topological Properties
Globularity: 0.231647	Sterimol/B1: 2.50478	Sterimol/B2: 2.83404	Sterimol/B3: 4.54472
Sterimol/B4: 6.15257	Sterimol/L: 14.6722

Surface and Volume Properties
Accessible surface: 461.682	Positive charged surface: 258.525	Negative charged surface: 203.157	Volume: 266.125
Hydrophobic surface: 319.691	Hydrophilic surface: 141.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.